HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21 (4) | 6.369 | 15.277 | 10.793 | 90.00 | 104.44 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.082 | 15.200 | 10.653 | 90.00 | 106.49 | 90.00 | -639.317 eV | 1.24% | Download CIF |
| MACE-OFF | P21 (4) | 6.298 | 15.098 | 10.653 | 90.00 | 105.45 | 90.00 | -73931.512 kJ/mol | 0.69% | Download CIF |
| UMA Best | P21 (4) | 6.370 | 15.286 | 10.799 | 90.00 | 104.49 | 90.00 | -635.991 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 6.079 | 14.905 | 10.686 | 90.00 | 103.75 | 90.00 | -639.106 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.257 | 15.060 | 10.713 | 90.00 | 106.26 | 90.00 | -73931.604 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P21 (4) | 6.262 | 15.341 | 10.749 | 90.00 | 105.12 | 90.00 | -635.909 eV | 0.48% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.